3-methyl-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine

• ChemBase编号: 578344
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1ncccc1C)CC2
• Canonical SMILES: Cc1cccnc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-6-5-12-22-20(16)21(27)25-13-11-19-24-23-18(26(19)15-14-25)10-9-17-7-3-2-4-8-17/h2-8,12H,9-11,13-15H2,1H3
• InChIKey: JIWWBDNCOYWADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• IUPAC传统名: 3-methyl-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• 别名: 7-[(3-methylpyridin-2-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3621097
• LogD (pH = 7.4): 2.3626852
• Log P: 2.3626926
• 摩尔折射率: 105.9434 cm^3
• 极化性: 39.321213 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4